Molecule card · MolClass #46014
4257382
4257382: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4257382Mitochondrial Fusion · compound_name
- MolClass ID
- 46014
- InChIKey
- UVWOUPUKAMEOCW-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(cc(C(=O)NCc1cc(C)n(C)n1)s2)Br
- Standard InChI
- InChI=1S/C13H16BrN3OS/c1-4-11-10(14)6-12(19-11)13(18)15-7-9-5-8(2)17(3)16-9/h5-6H,4,7H2,1-3H3,(H,15,18)
- Stored Murcko scaffold
- n1[nH]ccc1CN[CH]c2sccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.822
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4257382